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DOE OSTI2020

Materials Data on Pr6Mn(GeS7)2 by Materials Project

Pr6Mn(GeS7)2 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.79–3.35 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.79–3.19 Å. Mn2+ is bonded in an octahedral geometry to six S2- atoms. There are three shorter (2.47 Å) and three longer (2.48 Å) Mn–S bond lengths. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.19 Å) and three longer (2.24 Å) Ge–S bond lengths. In the second Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.19 Å) and three longer (2.24 Å) Ge–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Ge4+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Ge4+ atom. In the third S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Pr3+ and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Pr3+ and one Ge4+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four Pr3+ and one Mn2+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four Pr3+ and one Mn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd9Ga5Se21 by Materials Project

Nd9Ga5Se21 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are six inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.97–3.18 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.97–3.32 Å. In the third Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to eight Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.95–3.61 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.96–3.17 Å. In the fifth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.97–3.32 Å. In the sixth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Nd–Se bond distances ranging from 3.00–3.31 Å. There are six inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Ga–Se bond distances ranging from 2.38–2.44 Å. In the second Ga3+ site, Ga3+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Ga–Se bond distances ranging from 2.38–2.44 Å. In the third Ga3+ site, Ga3+ is bonded to six Se2- atoms to form face-sharing GaSe6 octahedra. There are three shorter (2.60 Å) and three longer (2.77 Å) Ga–Se bond lengths. In the fourth Ga3+ site, Ga3+ is bonded to six Se2- atoms to form distorted face-sharing GaSe6 octahedra. There are three shorter (2.52 Å) and three longer (2.91 Å) Ga–Se bond lengths. In the fifth Ga3+ site, Ga3+ is bonded to six Se2- atoms to form distorted face-sharing GaSe6 octahedra. There are three shorter (2.51 Å) and three longer (2.93 Å) Ga–Se bond lengths. In the sixth Ga3+ site, Ga3+ is bonded to six Se2- atoms to form face-sharing GaSe6 octahedra. There are three shorter (2.61 Å) and three longer (2.76 Å) Ga–Se bond lengths. There are fourteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Nd3+ and one Ga3+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four Nd3+ and two Ga3+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to three Nd3+ and one Ga3+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Nd3+ and two Ga3+ atoms. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Nd3+ and one Ga3+ atom. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Nd3+ and one Ga3+ atom. In the seventh Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Nd3+ and one Ga3+ atom. In the eighth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Nd3+ and one Ga3+ atom. In the ninth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Nd3+ and one Ga3+ atom. In the tenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Nd3+ and one Ga3+ atom. In the eleventh Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Nd3+ and one Ga3+ atom. In the twelfth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Nd3+ and one Ga3+ atom. In the thirteenth Se2- site, Se2- is bonded in a distorted tetrahedral geometry to three Nd3+ and one Ga3+ atom. In the fourteenth Se2- site, Se2- is bonded in a tetrahedral geometry to three Nd3+ and one Ga3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca6As4PO35 by Materials Project

Ca6As4PO35 crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 4-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.26–3.02 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.26–2.98 Å. There are two inequivalent As sites. In the first As site, As is bonded in a tetrahedral geometry to four O atoms. There are a spread of As–O bond distances ranging from 1.70–1.76 Å. In the second As site, As is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.72 Å) and one longer (1.78 Å) As–O bond length. P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.55 Å) and one longer (1.59 Å) P–O bond length. There are thirteen inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to two Ca and one As atom. In the second O site, O is bonded in a distorted tetrahedral geometry to three equivalent Ca and one P atom. In the third O site, O is bonded in a 2-coordinate geometry to two Ca and one P atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.29 Å) and one longer (1.30 Å) O–O bond length. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one As atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one O atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one Ca and one As atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Ca and one As atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one Ca and one O atom. The O–O bond length is 1.94 Å. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Ca and one O atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Ca and one As atom. In the twelfth O site, O is bonded in a 3-coordinate geometry to two Ca and one O atom. In the thirteenth O site, O is bonded in a single-bond geometry to one As atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Be8P8H34N8O33 by Materials Project

(Be4P4N3H12O16)2(NH4)2H2O crystallizes in the orthorhombic Ccc2 space group. The structure is three-dimensional and consists of eight ammonium molecules, four water molecules, and one Be4P4N3H12O16 framework. In the Be4P4N3H12O16 framework, there are four inequivalent Be sites. In the first Be site, Be is bonded to four O atoms to form BeO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.62–1.67 Å. In the second Be site, Be is bonded to four O atoms to form BeO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.61–1.68 Å. In the third Be site, Be is bonded to four O atoms to form BeO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.61–1.65 Å. In the fourth Be site, Be is bonded to four O atoms to form BeO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.61–1.66 Å. There are four inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four BeO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four BeO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four BeO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four BeO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are four inequivalent N sites. In the first N site, N is bonded in a tetrahedral geometry to four H atoms. There is two shorter (1.02 Å) and two longer (1.07 Å) N–H bond length. In the second N site, N is bonded in a tetrahedral geometry to four H atoms. There is two shorter (1.02 Å) and two longer (1.09 Å) N–H bond length. In the third N site, N is bonded in a tetrahedral geometry to four H atoms. There are a spread of N–H bond distances ranging from 1.02–1.07 Å. In the fourth N site, N is bonded in a tetrahedral geometry to four H atoms. There are a spread of N–H bond distances ranging from 1.02–1.07 Å. There are twelve inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one N atom. In the second H site, H is bonded in a single-bond geometry to one N atom. In the third H site, H is bonded in a distorted single-bond geometry to one N and one O atom. The H–O bond length is 1.64 Å. In the fourth H site, H is bonded in a distorted linear geometry to one N and one O atom. The H–O bond length is 1.57 Å. In the fifth H site, H is bonded in a distorted single-bond geometry to one N and one O atom. The H–O bond length is 1.65 Å. In the sixth H site, H is bonded in a single-bond geometry to one N and one O atom. The H–O bond length is 1.67 Å. In the seventh H site, H is bonded in a single-bond geometry to one N atom. In the eighth H site, H is bonded in a single-bond geometry to one N atom. In the ninth H site, H is bonded in a single-bond geometry to one N atom. In the tenth H site, H is bonded in a single-bond geometry to one N atom. In the eleventh H site, H is bonded in a single-bond geometry to one N atom. In the twelfth H site, H is bonded in a single-bond geometry to one N atom. There are sixteen inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Be, one P, and one H atom. In the second O site, O is bonded in a trigonal planar geometry to one Be, one P, and one H atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Be and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Be and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Be and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Be and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Be and one P atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Be and one P atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Be and one P atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Be and one P atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to one Be, one P, and one H atom. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one Be and one P atom. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Be and one P atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Be and one P atom. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one Be and one P atom. In the sixteenth O site, O is bonded in a distorted trigonal planar geometry to one Be, one P, and one H atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y12Si5S28 by Materials Project

Y12Si5S28 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.77–3.02 Å. In the second Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Y–S bond distances ranging from 2.69–2.99 Å. In the third Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Y–S bond distances ranging from 2.69–2.96 Å. In the fourth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.73–3.05 Å. In the fifth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Y–S bond distances ranging from 2.71–3.00 Å. In the sixth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.75–2.99 Å. In the seventh Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.67–3.08 Å. In the eighth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.76–3.29 Å. In the ninth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.77–3.28 Å. In the tenth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.69–3.05 Å. In the eleventh Y3+ site, Y3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.77–3.27 Å. In the twelfth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.69–3.12 Å. There are five inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.11–2.15 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.12–2.15 Å. In the third Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.12–2.15 Å. In the fourth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.13–2.15 Å. In the fifth Si4+ site, Si4+ is bonded in an octahedral geometry to six S2- atoms. There are a spread of Si–S bond distances ranging from 2.31–2.40 Å. There are twenty-eight inequivalent S2- sites. In the first S2- site, S2- is bonded to three Y3+ and one Si4+ atom to form distorted corner-sharing SY3Si tetrahedra. In the second S2- site, S2- is bonded to three Y3+ and one Si4+ atom to form distorted corner-sharing SY3Si tetrahedra. In the third S2- site, S2- is bonded to three Y3+ and one Si4+ atom to form distorted corner-sharing SY3Si tetrahedra. In the fourth S2- site, S2- is bonded to three Y3+ and one Si4+ atom to form distorted corner-sharing SY3Si tetrahedra. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Si4+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom. In the eighth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Si4+ atom. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom. In the thirteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom. In the fourteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom. In the fifteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom. In the sixteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom. In the seventeenth S2- site, S2- is bonded to three Y3+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing SY3Si trigonal pyramids. In the eighteenth S2- site, S2- is bonded in a 4-coordinate geometry to four Y3+ atoms. In the nineteenth S2- site, S2- is bonded in a 4-coordinate geometry to four Y3+ atoms. In the twentieth S2- site, S2- is bonded to three Y3+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing SY3Si trigonal pyramids. In the twenty-first S2- site, S2- is bonded in a 4-coordinate geometry to four Y3+ atoms. In the twenty-second S2- site, S2- is bonded to three Y3+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing SY3Si trigonal pyramids. In the twenty-third S2- site, S2- is bonded in a 4-coordinate geometry to four Y3+ atoms. In the twenty-fourth S2- site, S2- is bonded in a 4-coordinate geometry to four Y3+ and one Si4+ atom. In the twenty-fifth S2- site, S2- is bonded in a 4-coordinate geometry to four Y3+ and one Si4+ atom. In the twenty-sixth S2- site, S2- is bonded in a 4-coordinate geometry to four Y3+ atoms. In the twenty-seventh S2- site, S2- is bonded in a 5-coordinate geometry to four Y3+ and one Si4+ atom. In the twenty-eighth S2- site, S2- is bonded in a 4-coordinate geometry to four Y3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm6Mn(SiS7)2 by Materials Project

Sm6Mn(SiS7)2 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.81–3.12 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.81–3.04 Å. Mn2+ is bonded in an octahedral geometry to six S2- atoms. There are three shorter (2.59 Å) and three longer (2.60 Å) Mn–S bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.10 Å) and three longer (2.14 Å) Si–S bond lengths. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.10 Å) and three longer (2.15 Å) Si–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Sm3+ and one Si4+ atom. In the second S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Sm3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Sm3+ and one Mn2+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Sm3+ and one Mn2+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three Sm3+ and one Si4+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three Sm3+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3MnV(PO4)3 by Materials Project

Li3VMn(PO4)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.69–2.48 Å. In the second Li1+ site, Li1+ is bonded in a 1-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.58–2.63 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.61–2.58 Å. In the fourth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.81–2.52 Å. In the fifth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.81–2.46 Å. In the sixth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.65–2.49 Å. In the seventh Li1+ site, Li1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.61–2.49 Å. In the eighth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.79–2.54 Å. In the ninth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.79–2.50 Å. In the tenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.65–2.55 Å. In the eleventh Li1+ site, Li1+ is bonded in a 1-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.61–2.56 Å. In the twelfth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.69–2.49 Å. There are four inequivalent V4+ sites. In the first V4+ site, V4+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.59–2.21 Å. In the second V4+ site, V4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.85–2.37 Å. In the third V4+ site, V4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.82–2.36 Å. In the fourth V4+ site, V4+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.61–2.19 Å. There are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a distorted linear geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.55–2.28 Å. In the second Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.85–2.29 Å. In the third Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.83–2.36 Å. In the fourth Mn2+ site, Mn2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.62–2.32 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.29–1.90 Å. In the second P5+ site, P5+ is bonded in a distorted trigonal pyramidal geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.44–2.01 Å. In the third P5+ site, P5+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.34–2.04 Å. In the fourth P5+ site, P5+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.35–2.05 Å. In the fifth P5+ site, P5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.31–1.90 Å. In the sixth P5+ site, P5+ is bonded in a distorted trigonal pyramidal geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.43–2.00 Å. In the seventh P5+ site, P5+ is bonded in a distorted trigonal pyramidal geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.43–2.01 Å. In the eighth P5+ site, P5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.27–1.92 Å. In the ninth P5+ site, P5+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.34–2.06 Å. In the tenth P5+ site, P5+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.36–2.04 Å. In the eleventh P5+ site, P5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.44–2.01 Å. In the twelfth P5+ site, P5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.30–1.89 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one V4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one V4+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Mn2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one V4+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one V4+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one Mn2+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Mn2+ and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one V4+, and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to one V4+ and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the fortieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn2+, and one P5+ atom. In the forty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V4+, and one P5+ atom. In the forty-second O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one Mn2+, and one P5+ atom. In the forty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the forty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the forty-fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Li1+, one V4+, and one P5+ atom. In the forty-sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Li1+, one Mn2+, and one P5+ atom. In the forty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the forty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd6Cd(GeS7)2 by Materials Project

Nd6Cd(GeS7)2 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.88–3.20 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.87–3.17 Å. Cd2+ is bonded in an octahedral geometry to six S2- atoms. There are three shorter (2.69 Å) and three longer (2.75 Å) Cd–S bond lengths. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.19 Å) and three longer (2.25 Å) Ge–S bond lengths. In the second Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.20 Å) and three longer (2.25 Å) Ge–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Nd3+ and one Cd2+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Nd3+ and one Cd2+ atom. In the third S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Nd3+ and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Nd3+ and one Ge4+ atom. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Nd3+ and one Ge4+ atom. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Nd3+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Room temperature crystallography of human acetylcholinesterase bound to a substrate analogue 4K-TMA: Towards a neutron structure

Acetylcholinesterase (AChE) catalyzes hydrolysis of acetylcholine thereby terminating cholinergic nerve impulses for efficient neurotransmission. Human AChE (hAChE) is a target of nerve agent and pesticide organophosphorus compounds that covalently attach to the catalytic Ser203 residue. Reactivation of inhibited hAChE can be achieved with nucleophilic antidotes, such as oximes. Understanding structural and electrostatic (i.e. protonation states) determinants of the catalytic and reactivation processes is crucial to improve design of oxime reactivators. Here we report X-ray structures of hAChE conjugated with a reversible covalent inhibitor 4K-TMA (4K-TMA:hAChE) at 2.8 Å resolution and of 4K-TMA:hAChE conjugate with oxime reactivator methoxime, MMB4 (4K-TMA:hAChE:MMB4) at 2.6 Å resolution, both at physiologically relevant room temperature, as well as cryo-crystallographic structure of 4K-TMA:hAChE at 2.4 Å resolution. 4K-TMA acts as a substrate analogue reacting with the hydroxyl of Ser203 and generating a reversible tetrahedral hemiketal intermediate that closely resembles the first tetrahedral intermediate state during hAChE-catalyzed acetylcholine hydrolysis. Structural comparisons of room temperature with cryo-crystallographic structures of 4K-TMA:hAChE and published mAChE complexes with 4K-TMA, as well as the effect of MMB4 binding to the peripheral anionic site (PAS) of the 4K-TMA:hAChE complex, revealed only discrete, minor differences. The active center geometry of AChE, already highly evolved for the efficient catalysis, was thus indicative of only minor conformational adjustments to accommodate the tetrahedral intermediate in the hydrolysis of the neurotransmitter acetylcholine (ACh). To map protonation states in the hAChE active site gorge we collected 3.5 Å neutron diffraction data paving the way for obtaining higher resolution datasets that will be needed to determine locations of individual hydrogen atoms.

4K-TMA↗
DOE OSTI2022

Investigation of the Solution Chemistry of Hybrid Organic–Inorganic Indium Halides for New Material Discovery

Recently, metal halide perovskites (MHPs) have emerged as a new class of materials for optical and electronic applications such as solar cells and ionizing radiation detectors. Although the solution-processability of MHPs is among their greatest advantages, the solution chemistries of most metal halide systems and their relationship with the observed structural and chemical diversity are poorly understood. In this work, we study the solution chemistry of a model indium halide system, methylammonium (MA)–In–Br, using a combination of the UV–vis spectroscopy, electrospray ionization mass spectrometry (ESI-MS) measurements, small-angle X-ray scattering (SAXS), and density functional theory (DFT) calculations. Our results show that indium could form either octahedral [InBr 6 3– ] or tetrahedral [InBr 4 – ] anions in solution or a combination of both, depending on the loading ratios of MABr and InBr 3 reactants. Understanding the solution chemistry of this system and recognizing the optical fingerprints of these polyanions allow for targeted crystallization of two novel compounds: MAInBr 4 featuring tetrahedral [InBr 4 – ] anions and MA 2 InBr 5 containing both octahedral [InBr 6 3– ] and tetrahedral [InBr 4 – ] anions. Further increase of the MABr content leads to the formation of previously reported MA 4 InBr 7 , containing only octahedral [InBr 6 3– ] anions separated by Br – anions. Furthermore, our results suggest that understanding the solution chemistry of multinary metal halide systems could be a valuable tool for discovering functional materials for practical applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Dynamic Nuclear Polarization Enhanced 113 Cd Solid-State Nuclear Magnetic Resonance Spectroscopy Reveals CdSe Nanocrystals with Triangular Two-Dimensional Projections are Terminated by {100} Facets

Surface structure plays an important role in particle growth and determining the chemical and photophysical properties of semiconductor nanocrystals (NCs). Therefore, there is a need for structural tools that can characterize and detect different surface facets. Here, we sought to investigate the structure of {111} CdSe facets by applying dynamic nuclear polarization (DNP) enhanced 113 Cd and 77 Se solid-state nuclear magnetic resonance (SSNMR) spectroscopy to zinc-blende CdSe NCs that exhibit triangular two-dimensional (2D) projections within transmission electron microscope (TEM) images. It was originally hypothesized in the literature that these CdSe NCs were tetrahedral in shape and terminated by facets from the {111} family of lattice planes of the zinc-blende structure. Surprisingly, we observe 113 Cd NMR spectra indicating that the primary facets are from the {100} family of lattice planes. We also obtained DNP-enhanced 113 Cd and 77 Se SSNMR spectra of recently reported right trigonal bipyramidal (rTriBP) CdSe NCs grown by seeded growth. The 113 Cd NMR spectra rTriBP CdSe NCs are consistent with {100} surface facets. TEM images show that rTriBP NCs may also exhibit triangular 2D projections that are similar to the so-called tetrahedral NCs. Based upon these results, we conclude that the so-called tetrahedral NCs are predominantly terminated by {100} surface facets and most likely have the same shape as rTriBP NCs. These results highlight the need for multiple complementary techniques when assigning the shape and surface termination of NCs.

Santhiran, Anuluxan [Ames Laboratory (AMES), Ames,↗
DOE OSTI2026

Modulating coordinate site occupancy in high-entropy spinel electrocatalysts

High entropy spinel oxides provide a versatile platform for electrocatalysis because multiple metal cations can be incorporated into a single crystalline lattice, enabling tunable electronic structures. However, controlling how these cations distribute between tetrahedral and octahedral coordination sites remains a major challenge, limiting rational catalyst design. Here, we modulate cation coordination site occupancy between tetrahedral and octahedral sites in a Co–Fe–Cr–Mn–Ni framework by introducing a sixth cation (Zn, Ga, Mg, or Al) with distinct site preference energies. Using density functional theory, synchrotron X-ray absorption spectroscopy, and magnetic circular dichroism, we demonstrate that Zn preferentially occupies tetrahedral sites, driving increased octahedral occupancy of cobalt. This redistribution increases the population of octahedrally coordinated cobalt in mixed oxidation states, enhances electrical conductivity, and improves oxygen evolution reaction activity. Our findings establish coordination site occupancy as a critical design parameter, providing a strategic pathway for tailoring multicomponent spinel electrocatalysts with optimized performance.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Effects of carbon concentration on the local atomic structure of amorphous GST

Ge-Sb-Te (GST) alloys are leading phase-change materials for data storage due to the fast phase transition between amorphous and crystalline states. Ongoing research aims at improving the stability of the amorphous phase to improve retention. This can be accomplished by the introduction of carbon as a dopant to Ge 2 Sb 2 Te 5 , which is known to alter the short- and mid-range structure of the amorphous phase and form covalently bonded C clusters, both of which hinder crystallization. The relative importance of these processes as a function of C concentration is not known. Here we used molecular dynamics simulation based on density functional theory to study how carbon doping affects the atomic structure of GST-C. Carbon doping results in an increase in tetrahedral coordination, especially of Ge atoms, and this is known to stabilize the amorphous phase. We observe an unexpected, non-monotonous trend in the number of tetrahedral bonded Ge with the amount of carbon doping. Our simulations show an increase in the number of tetrahedral bonded Ge up to 5 at.% C, after which the number saturates and begins to decrease above 14 at.% C. The carbon atoms aggregate into clusters, mostly in the form of chains and graphene flakes, leaving less carbon to disrupt the GST matrix at higher carbon concentrations. Different degrees of carbon clustering can explain divergent experimental results for recrystallization temperature for carbon doped GST.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Materials Data on Dy4(SiS4)3 by Materials Project

Dy4(SiS4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Dy–S bond distances ranging from 2.72–2.84 Å. In the second Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Dy–S bond distances ranging from 2.77–2.97 Å. In the third Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Dy–S bond distances ranging from 2.83–3.01 Å. In the fourth Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Dy–S bond distances ranging from 2.78–3.17 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.11–2.16 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.09–2.14 Å. In the third Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.10–2.15 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Dy3+ and one Si4+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two Dy3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to two Dy3+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Dy3+ and one Si4+ atom. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to two Dy3+ and one Si4+ atom. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to two Dy3+ and one Si4+ atom. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to two Dy3+ and one Si4+ atom. In the eighth S2- site, S2- is bonded in a distorted trigonal pyramidal geometry to three Dy3+ and one Si4+ atom. In the ninth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Dy3+ and one Si4+ atom. In the tenth S2- site, S2- is bonded in a 3-coordinate geometry to two Dy3+ and one Si4+ atom. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to three Dy3+ and one Si4+ atom. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to three Dy3+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaNdSiO4 by Materials Project

NaNdSiO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.92 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.54 Å. In the third Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–3.09 Å. There are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.64 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.68 Å. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.57 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. All Si–O bond lengths are 1.65 Å. In the third Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.64 Å) and two longer (1.65 Å) Si–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, two Nd3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Nd3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two Nd3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Nd3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two Nd3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Nd3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Nd3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Nd3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two Nd3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Na1+, two Nd3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two Nd3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two Nd3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCaPO4 by Materials Project

NaCaPO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–3.08 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.82 Å. In the third Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–3.01 Å. There are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.72 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.83 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.60 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.54 Å) and three longer (1.56 Å) P–O bond length. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two Ca2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two Ca2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, two Ca2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Ca2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, two Ca2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two Ca2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, two Ca2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, two Ca2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Ca2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two Ca2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Ca2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Na1+, two Ca2+, and one P5+ atom.

36 MATERIALS SCIENCE↗